3-Chloro-4-fluorocinnamic acid

HCID 178928289CAS 155814-22-5
Substructure searchFind similar structures

Basic information

Standard SMILES
O=C(O)/C=C/c1ccc(F)c(Cl)c1
InChIKey
OYFKFZBXVYKVCD-DUXPYHPUSA-N
Molecular formula
C9H6ClFO2
Average molar mass
200.59 g/mol

Names & identifiers

Preferred name
3-Chloro-4-fluorocinnamic acid
IUPAC
(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoic acid
English name
3-Chloro-4-fluorocinnamic acid
Molecular formula
C9H6ClFO2
Molecular weight
200.59

Names & synonyms

3-Chloro-4-fluorocinnamic acid155814-22-558537-11-43-(3-CHLORO-4-FLUOROPHENYL)ACRYLIC ACID(2E)-3-(3-chloro-4-fluorophenyl)prop-2-enoic acidMFCD01631393(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoic acid2-Propenoic acid, 3-(3-chloro-4-fluorophenyl)-, (2E)-3-(3-chloro-4-fluorophenyl)prop-2-enoic acid(e)-3-(3-chloro-4-fluorophenyl)acrylic acid(E)-3-(3-chloro-4-fluoro-phenyl)prop-2-enoic acidSCHEMBL1167812
Show more names
RARECHEM BK HW 00613-Chloro-4-fluorocinnamicaci3-CHLORO-4-FLUOROCINNAMIC ACID USP/EP/BP(E)-3-(3-Chloro-4-fluorophenyl)-2-propenoic acidtrans-3-(3-Chloro-4-fluorophenyl)-2-propenoic acid(2E)- 3-(3-chloro-4-fluorophenyl)-2-propenoic acid3-Chloro-4-fluorocinnamic Acid, Predominantly trans
OYFKFZBXVYKVCD-DUXPYHPUSA-N(E)-3-chloro-4-fluorocinnamic acidCK2533SBB092665AKOS001082084trans 4-fluoro-3-chloro-cinnamic acidPS-6304NCGC00337674-01

Database identifiers

CAS
155814-22-5

Properties

Computed structural properties

XLogP
2.6
Topological polar surface area
37.3 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
3
Rotatable bonds
2
Heavy atoms
13

Physicochemical properties

Melting point
173 · 173-175°C
Boiling point
326 ℃ · 326℃
Density
1.42 · 1.420
Flash point
151 ℃ · 151℃
storage temp.
2 · 2-8°C
pka
4.261 · 4.261±0.10(predicted)

Safety & regulation

Safety data

risk_code
36/37/38
Signal word
Warning
Symbol(GHS)
GHS07
hazard_code
Xi
hazard_note
Harmful
safety_code
26-36

Chemistry & industry

Applications

Uses3-Chloro-4-fluorocinnamic Acid (CAS# 58537-11-4) can be used to prepare chemokine receptor modulators.

Upstream & downstream products

Suppliers50 total

上海凌富药物研究有限公司+86(21)5895 0110 19945755304 · [email protected]
陕西缔都新材料有限公司81124267 17392282731 · [email protected]
温州共赢化学有限公司+86-0086-577-64498589 +86-15355981851 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
郑州汇聚化工有限公司13393710386 · [email protected]

Related reactions

0 records
New reaction record

No reaction records under the current filter.

Linked notes

Loading…